3-(2-methylbutyl)-4-phenyl-1,2,4-triazole

C13H17N3 — CID 114877681

IUPAC3-(2-methylbutyl)-4-phenyl-1,2,4-triazole
SMILESCCC(C)Cc1nncn1-c1ccccc1
InChIInChI=1S/C13H17N3/c1-3-11(2)9-13-15-14-10-16(13)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3
InChIKeyRVISRORQBMHHTC-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.86
Rot. Bonds4

About 3-(2-methylbutyl)-4-phenyl-1,2,4-triazole

3-(2-methylbutyl)-4-phenyl-1,2,4-triazole (PubChem CID 114877681) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(2-methylbutyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylbutyl)-4-phenyl-1,2,4-triazole
PubChem CID114877681
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-(2-methylbutyl)-4-phenyl-1,2,4-triazole
SMILESCCC(C)Cc1nncn1-c1ccccc1
InChIInChI=1S/C13H17N3/c1-3-11(2)9-13-15-14-10-16(13)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3
InChIKeyRVISRORQBMHHTC-UHFFFAOYSA-N
XLogP2.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-amine
CID 81071078
1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110945178
3-pentan-3-yl-4-phenyl-1,2,4-triazole
CID 115393369
(4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 71779094
4-phenyl-3-(propoxymethyl)-1,2,4-triazole
CID 107944041
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
2,3-dimethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 62711628
1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
CID 94201454
2-methyl-3-(methylamino)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 119728210
N-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide
CID 56712267
3-heptan-4-yl-4-phenyl-1,2,4-triazole
CID 82995820
1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
CID 111454543

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(2-methylbutyl)-4-phenyl-1,2,4-triazole (CID 114877681) is 3-(2-methylbutyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylbutyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(2-methylbutyl)-4-phenyl-1,2,4-triazole is CCC(C)Cc1nncn1-c1ccccc1.
What is the InChIKey of 3-(2-methylbutyl)-4-phenyl-1,2,4-triazole?
The InChIKey is RVISRORQBMHHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-11(2)9-13-15-14-10-16(13)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of 3-(2-methylbutyl)-4-phenyl-1,2,4-triazole?
3-(2-methylbutyl)-4-phenyl-1,2,4-triazole has a molecular weight of 215.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 114877681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).